4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-(methylamino)butanamide

C13H25N3O2 — CID 63053086

IUPAC4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-(methylamino)butanamide
SMILESCNC(CCN1CCOC2CCCCC21)C(N)=O
InChIInChI=1S/C13H25N3O2/c1-15-10(13(14)17)6-7-16-8-9-18-12-5-3-2-4-11(12)16/h10-12,15H,2-9H2,1H3,(H2,14,17)
InChIKeyHXNWMDUJBYATFJ-UHFFFAOYSA-N
MW255.36 g/mol
LogP0.09
Rot. Bonds5

About 4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-(methylamino)butanamide

4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-(methylamino)butanamide (PubChem CID 63053086) has the molecular formula C13H25N3O2 and a molecular weight of 255.36 g/mol. Its IUPAC name is 4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-(methylamino)butanamide.

Molecular Properties

Compound Name4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-(methylamino)butanamide
PubChem CID63053086
Molecular FormulaC13H25N3O2
Molecular Weight255.36 g/mol
Exact Mass255.19
IUPAC Name4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-(methylamino)butanamide
SMILESCNC(CCN1CCOC2CCCCC21)C(N)=O
InChIInChI=1S/C13H25N3O2/c1-15-10(13(14)17)6-7-16-8-9-18-12-5-3-2-4-11(12)16/h10-12,15H,2-9H2,1H3,(H2,14,17)
InChIKeyHXNWMDUJBYATFJ-UHFFFAOYSA-N
XLogP0.09
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(methylamino)butanamide
CID 63053002
1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4,4-dimethylpentan-3-amine
CID 62623730
methyl 4-(2-cyclopentylpyrrolidin-1-yl)-2-(methylamino)butanoate
CID 63055166
5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-N-propan-2-ylpentan-1-amine
CID 62448418
3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-methylpropanehydrazide
CID 63585088
hydrazinyl 3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)propanoate
CID 66339147
3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-N'-hydroxy-2-methylpropanimidamide
CID 76917377
4-(2-ethylmorpholin-4-yl)-2-(methylamino)butanamide
CID 63028456
5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-amino-2-ethylpentanoic acid
CID 106806042
1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4,4-dimethyl-N-propylpentan-3-amine
CID 62623903
4-[2-(1,3-dioxan-2-yl)ethyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 66475128
methyl 3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-bromopropanoate
CID 81100260

Frequently Asked Questions

What is the IUPAC name of 4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-(methylamino)butanamide?
The IUPAC name of 4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-(methylamino)butanamide (CID 63053086) is 4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-(methylamino)butanamide.
What is the SMILES notation for 4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-(methylamino)butanamide?
The canonical SMILES for 4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-(methylamino)butanamide is CNC(CCN1CCOC2CCCCC21)C(N)=O.
What is the InChIKey of 4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-(methylamino)butanamide?
The InChIKey is HXNWMDUJBYATFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O2/c1-15-10(13(14)17)6-7-16-8-9-18-12-5-3-2-4-11(12)16/h10-12,15H,2-9H2,1H3,(H2,14,17).
What are the key properties of 4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-(methylamino)butanamide?
4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-(methylamino)butanamide has a molecular weight of 255.36 g/mol, XLogP of 0.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-(methylamino)butanamide is sourced from PubChem (CID 63053086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).